5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid

C13H16FNO2 — CID 117346746

IUPAC5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1C1(C(C)N)CC1
InChIInChI=1S/C13H16FNO2/c1-7-5-11(14)9(12(16)17)6-10(7)13(3-4-13)8(2)15/h5-6,8H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyRRPYQILKANVPRI-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.21
Rot. Bonds3

About 5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid

5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid (PubChem CID 117346746) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid
PubChem CID117346746
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1C1(C(C)N)CC1
InChIInChI=1S/C13H16FNO2/c1-7-5-11(14)9(12(16)17)6-10(7)13(3-4-13)8(2)15/h5-6,8H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyRRPYQILKANVPRI-UHFFFAOYSA-N
XLogP2.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(1-aminoethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117354606
methyl 5-[1-(1-aminoethyl)cyclopropyl]-2,4-dimethylbenzoate
CID 117371378
5-[1-(1-aminoethyl)cyclopropyl]-4-fluoro-2-methylphenol
CID 117298840
5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
CID 117449792
2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
CID 117341660
1-[1-(2,3-difluoro-5-methylphenyl)cyclopropyl]ethanamine
CID 117301565
1-[1-(4-fluoro-2-methylphenyl)cyclopropyl]ethanamine
CID 117283964
2-fluoro-5-(1-hydroxyethyl)-4-methylbenzoic acid
CID 117287628
4-(1-aminoethyl)-2,5-difluorobenzoic acid
CID 117289743
2-fluoro-5-formyl-4-methylbenzoic acid
CID 115016078
2-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethylbenzaldehyde
CID 117309973
5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid
CID 117383281

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid?
The IUPAC name of 5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid (CID 117346746) is 5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid?
The canonical SMILES for 5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid is Cc1cc(F)c(C(=O)O)cc1C1(C(C)N)CC1.
What is the InChIKey of 5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid?
The InChIKey is RRPYQILKANVPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-7-5-11(14)9(12(16)17)6-10(7)13(3-4-13)8(2)15/h5-6,8H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of 5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid?
5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 117346746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).